A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

The presence of dipolar layers determines the functionality of most technologically relevant
interfaces. The present contribution reviews how periodic dipole assemblies modify the …

We propose a second version of the van der Waals density functional of Dion [Phys. Rev.
Lett. 92, 246401 (2004)] 10.1103/PhysRevLett. 92.246401, employing a more accurate …

The electronic properties and the function of hybrid inorganic-organic systems (HIOS) are
intimately linked to their interface geometry. Here we show that the inclusion of the many …

Herein, layer-by-layer MXene/graphene oxide nanosheets wrapped with 3-
aminopropyltriethoxy silane (abbreviated as F-GO@ MXene) are proposed as an anti …

During the last decade, interest on the growth and self-assembly of organic molecular
species on solid surfaces spread over the scientific community, largely motivated by the …

We use density functional theory (DFT) with a recently developed van der Waals density
functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al …

We present a comparative van der Waals density-functional (vdW-DF) study of graphene
adsorbed on (111) surfaces of Ni, Cu, Pd, Ag, Au, and Pt, using the second version of vdW …

Computational simulation of peptide adsorption at the aqueous gold interface is key to
advancing the development of many applications based on gold nanoparticles, ranging from …

Van der Waals (vdW) interactions play a prominent role in the structure and function of
organic/organic and organic/inorganic interfaces. Their accurate determination from first …